6-[4-[cyclopropyl-[5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid

C29H22F3N3O4S — CID 141265743

IUPAC6-[4-[cyclopropyl-[5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
SMILESCc1cc(OC(C2CC2)n2nccc2-c2ccc(OC(F)(F)F)cc2)ccc1-c1ccc2c(C(=O)O)nsc2c1
InChIInChI=1S/C29H22F3N3O4S/c1-16-14-21(9-11-22(16)19-6-10-23-25(15-19)40-34-26(23)28(36)37)38-27(18-2-3-18)35-24(12-13-33-35)17-4-7-20(8-5-17)39-29(30,31)32/h4-15,18,27H,2-3H2,1H3,(H,36,37)
InChIKeyIIGUCWNGBFCINX-UHFFFAOYSA-N
MW565.57 g/mol
LogP7.72
Rot. Bonds8

About 6-[4-[cyclopropyl-[5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid

6-[4-[cyclopropyl-[5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid (PubChem CID 141265743) has the molecular formula C29H22F3N3O4S and a molecular weight of 565.57 g/mol. Its IUPAC name is 6-[4-[cyclopropyl-[5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[cyclopropyl-[5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
PubChem CID141265743
Molecular FormulaC29H22F3N3O4S
Molecular Weight565.57 g/mol
Exact Mass565.13
IUPAC Name6-[4-[cyclopropyl-[5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
SMILESCc1cc(OC(C2CC2)n2nccc2-c2ccc(OC(F)(F)F)cc2)ccc1-c1ccc2c(C(=O)O)nsc2c1
InChIInChI=1S/C29H22F3N3O4S/c1-16-14-21(9-11-22(16)19-6-10-23-25(15-19)40-34-26(23)28(36)37)38-27(18-2-3-18)35-24(12-13-33-35)17-4-7-20(8-5-17)39-29(30,31)32/h4-15,18,27H,2-3H2,1H3,(H,36,37)
InChIKeyIIGUCWNGBFCINX-UHFFFAOYSA-N
XLogP7.72
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.57
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]-1-benzothiophene-3-carboxylic acid
CID 24780373
6-[4-[[4-Cyclopropyl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylphenyl]-1-benzothiophene-3-carboxylic acid
CID 67528835
6-[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]-1-benzothiophene-2-carboxylic acid
CID 67528868
6-[4-[[4-Cyclopropyl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
CID 67529164
6-[4-[[4-Cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-1-ium-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
CID 67534424
6-[4-[[4-Cyclopropyl-1-(2,6-dichlorophenyl)pyrazol-5-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid
CID 67528130

Frequently Asked Questions

What is the IUPAC name of 6-[4-[cyclopropyl-[5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
The IUPAC name of 6-[4-[cyclopropyl-[5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid (CID 141265743) is 6-[4-[cyclopropyl-[5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid.
What is the SMILES notation for 6-[4-[cyclopropyl-[5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
The canonical SMILES for 6-[4-[cyclopropyl-[5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid is Cc1cc(OC(C2CC2)n2nccc2-c2ccc(OC(F)(F)F)cc2)ccc1-c1ccc2c(C(=O)O)nsc2c1.
What is the InChIKey of 6-[4-[cyclopropyl-[5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
The InChIKey is IIGUCWNGBFCINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O4S/c1-16-14-21(9-11-22(16)19-6-10-23-25(15-19)40-34-26(23)28(36)37)38-27(18-2-3-18)35-24(12-13-33-35)17-4-7-20(8-5-17)39-29(30,31)32/h4-15,18,27H,2-3H2,1H3,(H,36,37).
What are the key properties of 6-[4-[cyclopropyl-[5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid?
6-[4-[cyclopropyl-[5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid has a molecular weight of 565.57 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[cyclopropyl-[5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methoxy]-2-methylphenyl]-1,2-benzothiazole-3-carboxylic acid is sourced from PubChem (CID 141265743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).